Croton tiglium L. (Euphorbiaceae) is a valuable medicinal plant, used as a purgative, anti-inflammatory, and anticancer agent in traditional medicine. In the current research, the phytochemical composition, pharmacological activity, and toxicity profile of C. tiglium were investigated using experimental and computational strategies. The whole plant was extracted with ethanol, and was subjected to phytochemical screening, and GC–MS analysis revealed twelve prominent diterpenoid phorbol esters (Ct1–Ct12). ADMET and medicinal chemistry evaluations revealed that compound Ct9 possessed the highest drug-likeness (QED = 0.432) and favorable absorption and stability parameters, while Ct2, Ct3, and Ct6 showed high metabolic stability and compliance with Lipinski’s rule. Toxicity and Tox21 pathway analyses indicated moderate hepatotoxicity and nephrotoxicity but strong activation of the p53 and MMP pathways, suggesting potential anticancer and apoptotic activity. In general, Croton tiglium showed high phytochemical diversity, good pharmacological promise, and controllable toxicity, validating its medicinal significance when appropriately detoxified and controlled in dosage.

Key words: Croton tiglium, GC–MS analysis, ADMET Analysis, Purgative, anti-inflammatory, anticancer